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Issue 30, 2009
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Structure of endohedral fullerene Eu@C74

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Abstract

Structure determination of endohedral fullerenes in the absence of X-ray data is difficult and often controversial. Here we show that the structure of endohedral fullerene Eu@C74 may be determined by density functional theory aided interpretation of its electronic, infrared and Raman spectra. The use of recently developed analytical polarizability gradient methods to simulate resonance-enhanced Raman spectra is crucial for this approach and allows for a nearly complete assignment of the experimental spectra. Eu@C74 is assigned a pear-shaped C2v symmetric structure and shows strong ionic interaction between the encapsulated metal and the fullereneπ system.

Graphical abstract: Structure of endohedral fullerene Eu@C74

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Publication details

The article was received on 02 Feb 2009, accepted on 12 May 2009 and first published on 10 Jun 2009


Article type: Paper
DOI: 10.1039/B902098E
Citation: Phys. Chem. Chem. Phys., 2009,11, 6353-6358
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    Structure of endohedral fullerene Eu@C74

    D. Rappoport and F. Furche, Phys. Chem. Chem. Phys., 2009, 11, 6353
    DOI: 10.1039/B902098E

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